Ns00097176 (C25H36O5)

Structural Information

Molecular Formula

SMILES

CC(=CCCC\1(C/C=C(/C(=O)/C=C/C(C(/C=C1)OC(=O)C=C(C)C)(C)O)\CO)C)C

InChI

InChI=1S/C25H36O5/c1-18(2)8-7-12-24(5)13-9-20(17-26)21(27)10-15-25(6,29)22(11-14-24)30-23(28)16-19(3)4/h8-11,14-16,22,26,29H,7,12-13,17H2,1-6H3/b14-11+,15-10+,20-9+

InChIKey

GYXPHGPELZUVGI-PYCFGKALSA-N

Compound name

[(2E,6E,9E)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 3-methylbut-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	417.263576	198.3
[M+Na]+	439.245518	203.2
[M-H]-	415.249024	196.6
[M+NH4]+	434.290123	209.4
[M+K]+	455.219458	200.2
[M+H-H2O]+	399.253560	197.4
[M+HCOO]-	461.254501	211.3
[M+CH3COO]-	475.270151	218.9
[M+Na-2H]-	437.230966	193.4
[M]+	416.25575142	198.1
[M]-	416.25684858	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.263576

198.3

[M+Na]+

439.245518

203.2

[M-H]-

415.249024

196.6

[M+NH4]+

434.290123

209.4

[M+K]+

455.219458

200.2

[M+H-H2O]+

399.253560

197.4

[M+HCOO]-

461.254501

211.3

[M+CH3COO]-

475.270151

218.9

[M+Na-2H]-

437.230966

193.4

[M]+

416.25575142

198.1

[M]-

416.25684858

198.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00097176

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe